3,7-Diazabicyclo(3.3.1)nonane, 3-(3,4-dichlorobenzoyl)-7-methyl-, fumarate
Basic information
- CAS
70802-27-6- Standard SMILES
C[NH+]1CC2CC(CN(C(=O)c3ccc(Cl)c(Cl)c3)C2)C1.O=C([O-])/C=C\C(=O)O- InChIKey
UNBUOMKRORREPQ-BTJKTKAUSA-N- Molecular formula
- C19H22Cl2N2O5
- Average molar mass
- 429.3 g/mol
- Monoisotopic mass
- 428.0905772
Names & identifiers
- Preferred name
- 3,7-Diazabicyclo(3.3.1)nonane, 3-(3,4-dichlorobenzoyl)-7-methyl-, fumarate
- IUPAC
- (3,4-dichlorophenyl)-(7-methyl-3-aza-7-azoniabicyclo[3.3.1]nonan-3-yl)methanone;(Z)-4-hydroxy-4-oxobut-2-enoate
Names & synonyms
3,7-DIAZABICYCLO(3.3.1)NONANE, 3-(3,4-DICHLOROBENZOYL)-7-METHYL-, FUMARATE70802-27-6RefChem:10661213-(3,4-Dichlorobenzoyl)-7-methylbispidine fumarate3-(3,4-Dichlorobenzoyl)-7-methyl-3,7-diazabicyclo(3.3.1)nonane fumarate
Database identifiers
- CAS
70802-27-6- PubChem CID
- 6435124
Properties
Computed structural properties
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 494
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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